N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide

C21H28ClN5O3 — CID 111917467

IUPACN-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1ccco1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H28ClN5O3/c1-3-23-21(25-10-9-24-20(28)19-5-4-12-30-19)26-16-8-11-27(14-16)17-13-15(22)6-7-18(17)29-2/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyBBFOBFWDQKLZLO-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.51
Rot. Bonds8

About N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide

N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide (PubChem CID 111917467) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
PubChem CID111917467
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC NameN-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1ccco1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H28ClN5O3/c1-3-23-21(25-10-9-24-20(28)19-5-4-12-30-19)26-16-8-11-27(14-16)17-13-15(22)6-7-18(17)29-2/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyBBFOBFWDQKLZLO-UHFFFAOYSA-N
XLogP2.51
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111917561
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922620
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111917468
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111917369
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111917273
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
CID 111917397
N-[2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110958203
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110991324
N-[2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111916943
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111917092

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide (CID 111917467) is N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide is CCN/C(=N\CCNC(=O)c1ccco1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide?
The InChIKey is BBFOBFWDQKLZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-3-23-21(25-10-9-24-20(28)19-5-4-12-30-19)26-16-8-11-27(14-16)17-13-15(22)6-7-18(17)29-2/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide?
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111917467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).